Formula Au2P2Se6
Reduced formula AuPSe3
Stoichiometry ABC3
Number of species 3
Number of atoms 10
Unique ID 4
Unit cell volume [Å3] 211.854
name of the prototype BaNiO3
name of the system PAuSe3
Space group P6_3/mmc (194)
PBE total energy [eV] -30.847
PBE heat of formation [eV/atom] 0.655
Energy [eV] 549.325
Maximum force [eV/Å] 0.009
Maximum stress component [eV/Å3] 0.001
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.925 0.000 0.000 Yes
2 0.000 7.048 0.000 Yes
3 0.000 -3.524 6.104 Yes
Lengths [Å] 4.925 7.048 7.048
Angles [°] 120.000 90.000 90.000
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